[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate

C13H21F3O4 — CID 58004990

IUPAC[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-6-11(2,3)10(18)20-12(4,5)7-9(17)19-8-13(14,15)16/h6-8H2,1-5H3
InChIKeyNSSJAVBCPXAQQG-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds6

About [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate

[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 58004990) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID58004990
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-6-11(2,3)10(18)20-12(4,5)7-9(17)19-8-13(14,15)16/h6-8H2,1-5H3
InChIKeyNSSJAVBCPXAQQG-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2-tert-butyl-4,4-dimethylhexanoate
CID 89030525
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
[2-methyl-4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butan-2-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030592
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204
2-methylbutan-2-yl 4-amino-2,2,4-trimethylpentanoate
CID 123226965

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate (CID 58004990) is [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)CC(=O)OCC(F)(F)F.
What is the InChIKey of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is NSSJAVBCPXAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-6-11(2,3)10(18)20-12(4,5)7-9(17)19-8-13(14,15)16/h6-8H2,1-5H3.
What are the key properties of [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate?
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58004990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).